CID 91926872

Akos025213158

Structural Information

Molecular Formula

C₄H₄F₃NOS

SMILES

C(COC(F)(F)F)N=C=S

InChI

InChI=1S/C4H4F3NOS/c5-4(6,7)9-2-1-8-3-10/h1-2H2

InChIKey

ZFRIFUGIGWSTQG-UHFFFAOYSA-N

Compound name

1-isothiocyanato-2-(trifluoromethoxy)ethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.99657 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	172.00385	127.1
[M+Na]+	193.98579	135.7
[M-H]-	169.98929	125.2
[M+NH4]+	189.03039	148.3
[M+K]+	209.95973	134.1
[M+H-H2O]+	153.99383	119.5
[M+HCOO]-	215.99477	144.4
[M+CH3COO]-	230.01042	179.8
[M+Na-2H]-	191.97124	131.3
[M]+	170.99602	126.5
[M]-	170.99712	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.